3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
36 36 0 0 0 0 0 0 0999 V2000
1.9441 -2.2408 -0.2403 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4938 0.0531 -0.5376 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6635 -1.9120 0.5621 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3217 2.4512 -0.0294 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5690 0.4626 0.6836 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0235 0.4543 1.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1918 1.5651 0.5515 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0073 -0.8919 0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6175 1.4551 0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4219 -0.9857 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1722 0.1081 -0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9103 0.6564 -0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2651 2.9725 0.8270 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8890 -0.1553 -0.5618 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7486 0.1045 -1.7664 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2068 -1.4357 0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5065 -2.7850 0.9374 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5988 0.1235 -1.9460 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2596 -0.4336 1.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2254 1.2691 1.7769 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7426 1.5787 -0.6727 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2988 3.3944 1.6658 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3261 3.0531 1.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0984 3.6031 -0.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8047 0.1405 -1.4805 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4979 1.0586 -2.2417 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6129 -0.6859 -2.5115 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4329 -2.2268 -0.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0912 -1.2979 0.7948 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3980 -1.8290 0.7803 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8858 -3.7843 0.7029 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7565 -2.8879 1.7294 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3486 -2.1823 1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1807 1.0588 -2.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1116 -0.7321 -2.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6604 0.0959 -2.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 17 1 0 0 0 0
2 11 1 0 0 0 0
2 18 1 0 0 0 0
3 8 2 0 0 0 0
4 9 2 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
5 8 1 0 0 0 0
6 12 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
9 11 1 0 0 0 0
10 11 2 0 0 0 0
12 14 2 0 0 0 0
12 21 1 0 0 0 0
13 22 1 0 0 0 0
13 23 1 0 0 0 0
13 24 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
15 25 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2,3-dimethoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione
4.2 InChI
InChI=1S/C14H18O4/c1-8(2)6-7-10-9(3)11(15)13(17-4)14(18-5)12(10)16/h6H,7H2,1-5H3
4.3 InChIKey
SOECUQMRSRVZQQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)C
4.5 Isomeric SMILES
-
4.6 SDF file
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
5.4 Infrared spectroscopy (IR)
5.5 Ultraviolet/visible spectroscopy (UV/Vis)
